Dear users,
I want to draw surface band structure from PROCAR.
When LSORBIT=.false. surface states are chosen as following example.
In 6-layer slab calculation, total projected probability within each atom's wigner-seitz radius are denoted by p1,p2,..,p6 for each layer. If some state satisfies (p1+p2)/(p1+p2+..+p6).gt.0.7, it is surface state.
p1,p2,..,p6 values are written in PROCAR file, one set for each state. However, in LSORBT=.true. there are four sets of (p1,p2.,,.p6). How do I proceed to get surface states?
Best regards,
Geunsik.
PROCAR file for LSORBIT=.true.
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leegeunsik
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PROCAR file for LSORBIT=.true.
Last edited by leegeunsik on Tue Jul 18, 2006 6:04 am, edited 1 time in total.
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admin
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PROCAR file for LSORBIT=.true.
for LSORBIT=T, (LNONCOLLINEAR=T) the quadruplet of numbers denotes rho, mx, my, mz
--> simply take the first of the four numbers to weight the respective atoms' contibutions.
--> simply take the first of the four numbers to weight the respective atoms' contibutions.
Last edited by admin on Tue Jul 18, 2006 10:42 am, edited 1 time in total.